3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid

C12H14FNO4 — CID 116944602

IUPAC3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(F)cc1C(N)C1(C(=O)O)COC1
InChIInChI=1S/C12H14FNO4/c1-17-9-3-2-7(13)4-8(9)10(14)12(11(15)16)5-18-6-12/h2-4,10H,5-6,14H2,1H3,(H,15,16)
InChIKeyALMKMYXNKJITQZ-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.94
Rot. Bonds4

About 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid

3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid (PubChem CID 116944602) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid
PubChem CID116944602
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid
SMILESCOc1ccc(F)cc1C(N)C1(C(=O)O)COC1
InChIInChI=1S/C12H14FNO4/c1-17-9-3-2-7(13)4-8(9)10(14)12(11(15)16)5-18-6-12/h2-4,10H,5-6,14H2,1H3,(H,15,16)
InChIKeyALMKMYXNKJITQZ-UHFFFAOYSA-N
XLogP0.94
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944054
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943063
3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959348
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944055
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
2,3-diamino-3-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 116942190
3-[(2,5-difluorophenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959359
3-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959346
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid
CID 116940824
amino-(5-fluoro-2-methoxyphenyl)methanethiol
CID 116939436

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid (CID 116944602) is 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid is COc1ccc(F)cc1C(N)C1(C(=O)O)COC1.
What is the InChIKey of 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid?
The InChIKey is ALMKMYXNKJITQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-17-9-3-2-7(13)4-8(9)10(14)12(11(15)16)5-18-6-12/h2-4,10H,5-6,14H2,1H3,(H,15,16).
What are the key properties of 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid?
3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid has a molecular weight of 255.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116944602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).